2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole

C28H28N6O — CID 118716078

IUPAC2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole
SMILESc1cc2oc(-c3ccc(-c4ncc([C@@H]5CCCN5)[nH]4)cc3)cc2cc1-c1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C28H28N6O/c1-3-21(29-11-1)24-16-31-27(34-24)18-7-5-17(6-8-18)26-14-20-13-19(9-10-25(20)35-26)23-15-32-28(33-23)22-4-2-12-30-22/h5-10,13-16,21-22,29-30H,1-4,11-12H2,(H,31,34)(H,32,33)/t21-,22-/m0/s1
InChIKeyUXDWXNCLSQOHLB-VXKWHMMOSA-N
MW464.57 g/mol
LogP5.73
Rot. Bonds5

About 2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole

2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole (PubChem CID 118716078) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole.

Molecular Properties

Compound Name2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole
PubChem CID118716078
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole
SMILESc1cc2oc(-c3ccc(-c4ncc([C@@H]5CCCN5)[nH]4)cc3)cc2cc1-c1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C28H28N6O/c1-3-21(29-11-1)24-16-31-27(34-24)18-7-5-17(6-8-18)26-14-20-13-19(9-10-25(20)35-26)23-15-32-28(33-23)22-4-2-12-30-22/h5-10,13-16,21-22,29-30H,1-4,11-12H2,(H,31,34)(H,32,33)/t21-,22-/m0/s1
InChIKeyUXDWXNCLSQOHLB-VXKWHMMOSA-N
XLogP5.73
TPSA94.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole?
The IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole (CID 118716078) is 2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole.
What is the SMILES notation for 2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole?
The canonical SMILES for 2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole is c1cc2oc(-c3ccc(-c4ncc([C@@H]5CCCN5)[nH]4)cc3)cc2cc1-c1cnc([C@@H]2CCCN2)[nH]1.
What is the InChIKey of 2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole?
The InChIKey is UXDWXNCLSQOHLB-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H28N6O/c1-3-21(29-11-1)24-16-31-27(34-24)18-7-5-17(6-8-18)26-14-20-13-19(9-10-25(20)35-26)23-15-32-28(33-23)22-4-2-12-30-22/h5-10,13-16,21-22,29-30H,1-4,11-12H2,(H,31,34)(H,32,33)/t21-,22-/m0/s1.
What are the key properties of 2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole?
2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole has a molecular weight of 464.57 g/mol, XLogP of 5.73, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pyrrolidin-2-yl]-5-[2-[4-[5-[(2S)-pyrrolidin-2-yl]-1H-imidazol-2-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazole is sourced from PubChem (CID 118716078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).